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Natural abundance Mg-25 solid-state NMR of Mg oxyanion systems : a combined experimental and computational study

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Natural abundance Mg-25 solid-state NMR of Mg oxyanion systems : a combined experimental and computational study. / Cahill, Lindsay S.; Hanna, John V.; Wong, Alan et al.
In: Chemistry - A European Journal, Vol. 15, No. 38, 2009, p. 9785-9798.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Cahill, LS, Hanna, JV, Wong, A, Freitas, JCC, Yates, JR, Harris, RK & Smith, ME 2009, 'Natural abundance Mg-25 solid-state NMR of Mg oxyanion systems : a combined experimental and computational study', Chemistry - A European Journal, vol. 15, no. 38, pp. 9785-9798. https://doi.org/10.1002/chem.200900346

APA

Cahill, L. S., Hanna, J. V., Wong, A., Freitas, J. C. C., Yates, J. R., Harris, R. K., & Smith, M. E. (2009). Natural abundance Mg-25 solid-state NMR of Mg oxyanion systems : a combined experimental and computational study. Chemistry - A European Journal, 15(38), 9785-9798. https://doi.org/10.1002/chem.200900346

Vancouver

Cahill LS, Hanna JV, Wong A, Freitas JCC, Yates JR, Harris RK et al. Natural abundance Mg-25 solid-state NMR of Mg oxyanion systems : a combined experimental and computational study. Chemistry - A European Journal. 2009;15(38):9785-9798. doi: 10.1002/chem.200900346

Author

Cahill, Lindsay S. ; Hanna, John V. ; Wong, Alan et al. / Natural abundance Mg-25 solid-state NMR of Mg oxyanion systems : a combined experimental and computational study. In: Chemistry - A European Journal. 2009 ; Vol. 15, No. 38. pp. 9785-9798.

Bibtex

@article{645415964370465cbfbff2ea4db51c82,
title = "Natural abundance Mg-25 solid-state NMR of Mg oxyanion systems : a combined experimental and computational study",
abstract = "Solid-state, Mg-25 magic angle spinning nuclear magnetic resonance (MAS NMR) data are reported from a range of organic and inorganic magnesium-oxyanion compounds at natural abundance. To constrain the determination of the NMR interaction parameters (delta(iso), chi(Q), eta(Q)) data have been collected at three external magnetic fields (11.7, 14.1 and 18.8 T). Corresponding NMR parameters have also been calculated by using density functional theory (DFT) methods using the GIPAW approach, with good correlations being established between experimental and calculated values of both chi(Q) and delta(iso), These correlations demonstrate that the Mg-25 NMR parameters are very sensitive to the structure, with small changes in the local Mg2+ environment and the overall hydration state profoundly affecting the observed spectra. The observations suggest that Mg-25 NMR spectroscopy is a potentially potent probe for addressing some key problems in inorganic materials and of metal centres in biologically relevant molecules.",
keywords = "ab initio calculations, magic angle spinning, magnesium, solid-state NMR spectroscopy, structure elucidation",
author = "Cahill, {Lindsay S.} and Hanna, {John V.} and Alan Wong and Freitas, {Jair C. C.} and Yates, {Jonathan R.} and Harris, {Robin K.} and Smith, {Mark E.}",
year = "2009",
doi = "10.1002/chem.200900346",
language = "English",
volume = "15",
pages = "9785--9798",
journal = "Chemistry - A European Journal",
issn = "1521-3765",
publisher = "Wiley-VCH Verlag",
number = "38",

}

RIS

TY - JOUR

T1 - Natural abundance Mg-25 solid-state NMR of Mg oxyanion systems : a combined experimental and computational study

AU - Cahill, Lindsay S.

AU - Hanna, John V.

AU - Wong, Alan

AU - Freitas, Jair C. C.

AU - Yates, Jonathan R.

AU - Harris, Robin K.

AU - Smith, Mark E.

PY - 2009

Y1 - 2009

N2 - Solid-state, Mg-25 magic angle spinning nuclear magnetic resonance (MAS NMR) data are reported from a range of organic and inorganic magnesium-oxyanion compounds at natural abundance. To constrain the determination of the NMR interaction parameters (delta(iso), chi(Q), eta(Q)) data have been collected at three external magnetic fields (11.7, 14.1 and 18.8 T). Corresponding NMR parameters have also been calculated by using density functional theory (DFT) methods using the GIPAW approach, with good correlations being established between experimental and calculated values of both chi(Q) and delta(iso), These correlations demonstrate that the Mg-25 NMR parameters are very sensitive to the structure, with small changes in the local Mg2+ environment and the overall hydration state profoundly affecting the observed spectra. The observations suggest that Mg-25 NMR spectroscopy is a potentially potent probe for addressing some key problems in inorganic materials and of metal centres in biologically relevant molecules.

AB - Solid-state, Mg-25 magic angle spinning nuclear magnetic resonance (MAS NMR) data are reported from a range of organic and inorganic magnesium-oxyanion compounds at natural abundance. To constrain the determination of the NMR interaction parameters (delta(iso), chi(Q), eta(Q)) data have been collected at three external magnetic fields (11.7, 14.1 and 18.8 T). Corresponding NMR parameters have also been calculated by using density functional theory (DFT) methods using the GIPAW approach, with good correlations being established between experimental and calculated values of both chi(Q) and delta(iso), These correlations demonstrate that the Mg-25 NMR parameters are very sensitive to the structure, with small changes in the local Mg2+ environment and the overall hydration state profoundly affecting the observed spectra. The observations suggest that Mg-25 NMR spectroscopy is a potentially potent probe for addressing some key problems in inorganic materials and of metal centres in biologically relevant molecules.

KW - ab initio calculations, magic angle spinning, magnesium, solid-state NMR spectroscopy, structure elucidation

UR - http://www.scopus.com/inward/record.url?scp=70450164380&partnerID=8YFLogxK

U2 - 10.1002/chem.200900346

DO - 10.1002/chem.200900346

M3 - Journal article

VL - 15

SP - 9785

EP - 9798

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

SN - 1521-3765

IS - 38

ER -